N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase ID: 757090
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N[C@H]1C[C@H](N)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C15H21N5O/c1-20-13(19-12-3-2-8-17-15(12)20)6-7-14(21)18-11-5-4-10(16)9-11/h2-3,8,10-11H,4-7,9,16H2,1H3,(H,18,21)/t10-,11-/m1/s1
• InChIKey: FYHWGTWTOKOVCZ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2330928
• LogD (pH = 7.4): -2.683707
• Log P: -0.21406184
• Molar Refractivity: 79.4104 cm^3
• Polarizability: 31.589083 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.53
• LOG S: -2.15
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4